6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C26H30F4N4O5S — CID 67275885

IUPAC6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(F)cc1S(C)(=O)=O)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C26H30F4N4O5S/c1-25(2,39-20-8-5-16(27)10-21(20)40(3,37)38)24(36)33-17-11-18-6-7-19(12-17)34(18)22-9-4-15(13-31-22)23(35)32-14-26(28,29)30/h4-5,8-10,13,17-19H,6-7,11-12,14H2,1-3H3,(H,32,35)(H,33,36)/t17?,18-,19+
InChIKeyZQWVPWKHDAUUMJ-YQQQUEKLSA-N
MW586.61 g/mol
LogP3.39
Rot. Bonds8

About 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 67275885) has the molecular formula C26H30F4N4O5S and a molecular weight of 586.61 g/mol. Its IUPAC name is 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID67275885
Molecular FormulaC26H30F4N4O5S
Molecular Weight586.61 g/mol
Exact Mass586.19
IUPAC Name6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(F)cc1S(C)(=O)=O)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C26H30F4N4O5S/c1-25(2,39-20-8-5-16(27)10-21(20)40(3,37)38)24(36)33-17-11-18-6-7-19(12-17)34(18)22-9-4-15(13-31-22)23(35)32-14-26(28,29)30/h4-5,8-10,13,17-19H,6-7,11-12,14H2,1-3H3,(H,32,35)(H,33,36)/t17?,18-,19+
InChIKeyZQWVPWKHDAUUMJ-YQQQUEKLSA-N
XLogP3.39
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.61
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 67275885) is 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)(Oc1ccc(F)cc1S(C)(=O)=O)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1.
What is the InChIKey of 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is ZQWVPWKHDAUUMJ-YQQQUEKLSA-N. The full InChI is InChI=1S/C26H30F4N4O5S/c1-25(2,39-20-8-5-16(27)10-21(20)40(3,37)38)24(36)33-17-11-18-6-7-19(12-17)34(18)22-9-4-15(13-31-22)23(35)32-14-26(28,29)30/h4-5,8-10,13,17-19H,6-7,11-12,14H2,1-3H3,(H,32,35)(H,33,36)/t17?,18-,19+.
What are the key properties of 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 586.61 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3-[[2-(4-fluoro-2-methylsulfonylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 67275885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).